MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01513394

Type: Neutral
Formula: C₂₀H₁₈N₂O₆S

SMILES:

S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(=O)Nc1cc(ccc1)C(OC)=O

InChI:

InChI=1/C20H18N2O6S/c1-27-20(24)15-4-2-5-16(12-15)22-19(23)14-7-9-18(10-8-14)29(25,26)21-13-17-6-3-11-28-17/h2-12,21H,13H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7131 kcal/mol

Physical Properties
Molecular Weight: 414.438 g/mol	logS: -5.09405	SlogP: 3.0634	Reactive groups: 0

Topological Properties
Globularity: 0.0404019	Sterimol/B1: 3.27688	Sterimol/B2: 4.09571	Sterimol/B3: 5.25604
Sterimol/B4: 6.52897	Sterimol/L: 22.4386

Surface and Volume Properties
Accessible surface: 682.182	Positive charged surface: 366.908	Negative charged surface: 315.274	Volume: 367.25
Hydrophobic surface: 506.949	Hydrophilic surface: 175.233

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.